Title: | //b3lyp_molsimps Ru_41a_2_//b3lyp_molsimps/Ru_41a_2_ OH//b3lyp_molsimps/Ru_41a_2_/OH LS Ru_41a_2_OH_LSb3lyp |
Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/196028 |
Program: | Gaussian 09 ES64L-G09RevE.01 |
Author: | Craig, Michael |
Formula: | C29H20N5ORu |
Calculation type: | Single point Structure |
Method(s): | UB3LYP |
Charge / Multiplicity: | 0 2 |
Full point group | C1 | NOp | 1 |
Model: | PCM (using non-symmetric T matrix) |
Atomic radii | SMD-Coulomb. |
Solvent | Water |
Eps= 78.355300 | |
Eps(inf)= 1.777849 |
Energy | Value | Units |
---|---|---|
SCF Done: | -1560.15680097 | Eh |
Energy | Value | Units |
---|---|---|
HF | -1560.156801 | Eh |
X | Y | Z | Total |
---|---|---|---|
11.2638 | -3.8948 | -1.9173 | 12.0715 |
XX | YY | ZZ | XY | XZ | YZ |
---|---|---|---|---|---|
-201.8286 | -179.8233 | -188.7638 | 15.5788 | 6.9995 | 0.3446 |